2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone

C19H9BrCl2F3NO2 — CID 599458

IUPAC2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)c1cc(C(=O)CBr)c2cc(Cl)cc(Cl)c2n1
InChIInChI=1S/C19H9BrCl2F3NO2/c20-8-16(27)12-7-15(26-17-13(12)5-11(21)6-14(17)22)18(28)9-1-3-10(4-2-9)19(23,24)25/h1-7H,8H2
InChIKeyLMFBGQRFPUFLEJ-UHFFFAOYSA-N
MW491.09 g/mol
LogP6.37
Rot. Bonds4

About 2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone

2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone (PubChem CID 599458) has the molecular formula C19H9BrCl2F3NO2 and a molecular weight of 491.09 g/mol. Its IUPAC name is 2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone
PubChem CID599458
Molecular FormulaC19H9BrCl2F3NO2
Molecular Weight491.09 g/mol
Exact Mass488.91
IUPAC Name2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)c1cc(C(=O)CBr)c2cc(Cl)cc(Cl)c2n1
InChIInChI=1S/C19H9BrCl2F3NO2/c20-8-16(27)12-7-15(26-17-13(12)5-11(21)6-14(17)22)18(28)9-1-3-10(4-2-9)19(23,24)25/h1-7H,8H2
InChIKeyLMFBGQRFPUFLEJ-UHFFFAOYSA-N
XLogP6.37
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.09
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone (CID 599458) is 2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone is O=C(c1ccc(C(F)(F)F)cc1)c1cc(C(=O)CBr)c2cc(Cl)cc(Cl)c2n1.
What is the InChIKey of 2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone?
The InChIKey is LMFBGQRFPUFLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9BrCl2F3NO2/c20-8-16(27)12-7-15(26-17-13(12)5-11(21)6-14(17)22)18(28)9-1-3-10(4-2-9)19(23,24)25/h1-7H,8H2.
What are the key properties of 2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone?
2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone has a molecular weight of 491.09 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone is sourced from PubChem (CID 599458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).